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BioLiP

PDB CCD ID: 4IE
Number of entries in BioLiP: 1
Chemical formula: C25 H31 Br N
InChI: InChI=1S/C25H31BrN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1
InChIKey: BDKXRZBYASMPGB-GMAHTHKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[CH]1C2
CACTVS 3.385CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2
OpenEye OEToolkits 2.0.7CC1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C
OpenEye OEToolkits 2.0.7CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C
Name:[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium;
VUF11222
ChEMBL: CHEMBL2220409
ZINC: ZINC000095564651
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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